CID 163017

Dihydrocyclosporin d

Structural Information

Molecular Formula
C63H115N11O12
SMILES
CCCC[C@@H](C)[C@H](C1C(=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)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)C(C)C)O
InChI
InChI=1S/C63H115N11O12/c1-26-27-28-41(16)53(76)52-57(80)67-49(38(10)11)61(84)68(19)33-48(75)69(20)44(29-34(2)3)56(79)66-50(39(12)13)62(85)70(21)45(30-35(4)5)55(78)64-42(17)54(77)65-43(18)58(81)71(22)46(31-36(6)7)59(82)72(23)47(32-37(8)9)60(83)73(24)51(40(14)15)63(86)74(52)25/h34-47,49-53,76H,26-33H2,1-25H3,(H,64,78)(H,65,77)(H,66,79)(H,67,80)/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51+,52?,53-/m1/s1
InChIKey
GEUKOOCPPICVTB-SMOCYEBVSA-N
Compound name
(3S,6S,9S,12R,15S,18S,21S,24S,30S)-33-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

188
Patents

1217.8727 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1218.8800 353.4
[M+Na]+ 1240.8619 354.7
[M-H]- 1216.8654 343.6
[M+NH4]+ 1235.9065 348.6
[M+K]+ 1256.8359 317.9
[M+H-H2O]+ 1200.8700 322.3
[M+HCOO]- 1262.8709 347.9
[M+CH3COO]- 1276.8866 348.8
[M+Na-2H]- 1238.8474 355.5
[M]+ 1217.8722 361.3
[M]- 1217.8732 361.3
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

patents stripe