CID 6475301

Thr-2-leu-5-d-hiv-8-leu-10-csa

Structural Information

Molecular Formula
C65H116N10O14
SMILES
CCC[C@@H]1C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N(C(C(=O)N[C@H](C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O1)C)CC(C)C)C)CC(C)C)CC(C)C)C)C)C(C)O)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C
InChI
InChI=1S/C65H116N10O14/c1-25-27-29-42(15)55(78)54-58(81)68-52(44(17)76)63(86)69(18)35-51(77)70(19)46(31-37(5)6)57(80)67-45(30-36(3)4)59(82)71(20)47(32-38(7)8)56(79)66-43(16)65(88)89-50(28-26-2)62(85)73(22)48(33-39(9)10)60(83)72(21)49(34-40(11)12)61(84)74(23)53(41(13)14)64(87)75(54)24/h25,27,36-50,52-55,76,78H,26,28-35H2,1-24H3,(H,66,79)(H,67,80)(H,68,81)/b27-25+/t42-,43+,44?,45+,46+,47+,48+,49+,50-,52+,53+,54?,55-/m1/s1
InChIKey
PTXFCMIVCHEDEI-ZWPGRKIRSA-N
Compound name
(3S,6S,9S,12S,18S,24S,27S,30S,33R)-18-(1-hydroxyethyl)-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31-octamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24-propan-2-yl-33-propyl-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1260.8672 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1261.8745 351.3
[M+Na]+ 1283.8564 351.8
[M-H]- 1259.8599 343.0
[M+NH4]+ 1278.9010 346.8
[M+K]+ 1299.8304 316.6
[M+H-H2O]+ 1243.8645 322.2
[M+HCOO]- 1305.8654 346.1
[M+CH3COO]- 1319.8811 347.2
[M+Na-2H]- 1281.8419 357.3
[M]+ 1260.8667 359.0
[M]- 1260.8677 359.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.